ML OUTBLOCK: Difference between revisions
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Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode ({{TAGO|ML_MODE|run}}). | Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode ({{TAGO|ML_MODE|run}}). | ||
{{NB|important|This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. In {{VASP}} versions prior to 6.4.3 there was still substantial remaining per-time-step output, in particular in {{FILE|vasprun.xml}} and {{FILE|vaspout.h5}}. If possible, please use VASP.6.4.3 or higher for production runs with potentially large file output.}} | {{NB|important|This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. In {{VASP}} versions prior to 6.4.3 there was still substantial remaining per-time-step output, in particular in {{FILE|vasprun.xml}} and {{FILE|vaspout.h5}} (see table below). If possible, please use VASP.6.4.3 or higher for production runs with potentially large file output.}} | ||
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By default {{VASP}} writes all results at every molecular-dynamics step ({{TAGO|ML_OUTBLOCK|1}}). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode ({{TAGO|ML_MODE|run}}). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with {{TAGO|ML_MODE|refit}}. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems {{TAGO|ML_OUTBLOCK|n}} instructs {{VASP}} to write screen and file output only every <code>n</code> time steps. | By default {{VASP}} writes all results at every molecular-dynamics step ({{TAGO|ML_OUTBLOCK|1}}). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode ({{TAGO|ML_MODE|run}}). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with {{TAGO|ML_MODE|refit}}. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems {{TAGO|ML_OUTBLOCK|n}} instructs {{VASP}} to write screen and file output only every <code>n</code> time steps. | ||
In order to further increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting {{TAGO|ML_OUTPUT_MODE|0}}. {{NB|warning|This tag will potentially override defaults and {{FILE|INCAR}} values of {{TAG|NBLOCK}}! {{TAG|NBLOCK}} will be automatically set to the maximum of {{TAG|ML_OUTBLOCK}} and {{TAG|NBLOCK}}.}} | In order to further increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting {{TAGO|ML_OUTPUT_MODE|0}}. {{NB|warning|This tag will potentially override defaults and {{FILE|INCAR}} values of {{TAG|NBLOCK}}! {{TAG|NBLOCK}} will be automatically set to the maximum of {{TAG|ML_OUTBLOCK}} and {{TAG|NBLOCK}}.}} A comparison of the effects of {{TAG|NBLOCK}} and {{TAG|ML_OUTBLOCK}} on the output frequency of different files/properties is given in the following table:{{Table - Output interval options}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 14:23, 27 March 2024
ML_OUTBLOCK = [integer]
Default: ML_OUTBLOCK = 1
Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode (ML_MODE = run).
| Important: This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. In VASP versions prior to 6.4.3 there was still substantial remaining per-time-step output, in particular in vasprun.xml and vaspout.h5 (see table below). If possible, please use VASP.6.4.3 or higher for production runs with potentially large file output. |
By default VASP writes all results at every molecular-dynamics step (ML_OUTBLOCK = 1). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode (ML_MODE = run). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with ML_MODE = refit. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems ML_OUTBLOCK = n instructs VASP to write screen and file output only every n time steps.
In order to further increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting ML_OUTPUT_MODE = 0.
| Warning: This tag will potentially override defaults and INCAR values of NBLOCK! NBLOCK will be automatically set to the maximum of ML_OUTBLOCK and NBLOCK. |
A comparison of the effects of NBLOCK and ML_OUTBLOCK on the output frequency of different files/properties is given in the following table:
| Output file/property | NBLOCK | ML_OUTBLOCK | |
|---|---|---|---|
| ≤ 6.4.2 | ≥ 6.4.3 | ||
| screen output | no | yes | yes |
| OSZICAR | no | yes | yes |
| OUTCAR | |||
| ↳ energies and time | no | no | yes |
| ↳ forces and stress | yes | yes | yes |
| CONTCAR | no | yes | yes |
| XDATCAR | yes | yes | yes |
| PCDAT (1) | yes | yes | yes |
| REPORT | yes | yes | yes |
| ML_LOGFILE | no | yes | yes |
| ML_HEAT | no | no | yes |
| ML_EATOM | no | no | yes |
| vasprun.xml | |||
| ↳ energy | no | no | yes |
| ↳ forces (1) | no | no | yes |
| ↳ stress (1) | no | no | yes |
| ↳ structure (1) | no | no | yes |
| ↳ time | no | no | yes |
| vaspout.h5 | |||
| ↳ energies | no | no(2) | yes |
| ↳ forces | no | no(2) | yes |
| ↳ stress | no | no(2) | yes |
| ↳ position_ions | yes | yes | yes |
| ↳ lattice_vectors | yes | yes | yes |
| ↳ ion_velocities | yes | yes | yes |
| ↳ pair_correlation (1) | yes | yes | yes |
(1) ML_OUTPUT_MODE = 0 can disable output completely
(2) Zeros are written for intermediate steps
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTPUT_MODE, NBLOCK